Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree–Fock calculations

Abstract

We investigate the influence of oxygen doping on the structural and electronic properties of small lithium clusters using DFT, QMC and HF methods. The results show that substitution with oxygen shortens the bonds and reduces the coordination number of the clusters. The Li-O bonds are mainly polar covalent. Larger clusters exhibit greater stability due to oxygen. Electrostatic and exchange interactions strengthen the bonds, while electron correlation increases their stability. The results were compared with previously available theoretical and experimental work.